3-[(3R,4S)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 749839
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C22H32N4O3/c1-15-3-5-18-22(16(15)2)24-20(23-18)14-25-8-7-19(26-9-11-29-12-10-26)17(13-25)4-6-21(27)28/h3,5,17,19H,4,6-14H2,1-2H3,(H,23,24)(H,27,28)/t17-,19+/m1/s1
• InChIKey: GORKUPUSZZNLME-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4523685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1738992
• LogD (pH = 7.4): -0.5963404
• Log P: -0.6004405
• Molar Refractivity: 112.73 cm^3
• Polarizability: 44.905525 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -6.21
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6